AFLOW Prototype: A6B9CD2E6_cF96_225_e_bf_a_c_e
Prototype | : | C12Cu3Fe2(H2O)xN12 |
AFLOW prototype label | : | A6B9CD2E6_cF96_225_e_bf_a_c_e |
Strukturbericht designation | : | $J2_{5}$ |
Pearson symbol | : | cF96 |
Space group number | : | 225 |
Space group symbol | : | $Fm\bar{3}m$ |
AFLOW prototype command | : | aflow --proto=A6B9CD2E6_cF96_225_e_bf_a_c_e --params=$a$,$x_{4}$,$x_{5}$,$x_{6}$ |
Prussian Blue Analogs,where Prussian Blue is Fe3[Fe(CN)6]2.
Basis vectors:
\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(4a\right) & \text{Fe} \\ \mathbf{B}_{2} & = & \frac{1}{2} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2}a \, \mathbf{\hat{y}} + \frac{1}{2}a \, \mathbf{\hat{z}} & \left(4b\right) & \text{Cu I} \\ \mathbf{B}_{3} & = & \frac{1}{4} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & \frac{1}{4}a \, \mathbf{\hat{x}} + \frac{1}{4}a \, \mathbf{\hat{y}} + \frac{1}{4}a \, \mathbf{\hat{z}} & \left(8c\right) & \text{H$_{2}$O} \\ \mathbf{B}_{4} & = & \frac{3}{4} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & \frac{3}{4}a \, \mathbf{\hat{x}} + \frac{3}{4}a \, \mathbf{\hat{y}} + \frac{3}{4}a \, \mathbf{\hat{z}} & \left(8c\right) & \text{H$_{2}$O} \\ \mathbf{B}_{5} & = & -x_{4} \, \mathbf{a}_{1} + x_{4} \, \mathbf{a}_{2} + x_{4} \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{x}} & \left(24e\right) & \text{C} \\ \mathbf{B}_{6} & = & x_{4} \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2}-x_{4} \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{x}} & \left(24e\right) & \text{C} \\ \mathbf{B}_{7} & = & x_{4} \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2} + x_{4} \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{y}} & \left(24e\right) & \text{C} \\ \mathbf{B}_{8} & = & -x_{4} \, \mathbf{a}_{1} + x_{4} \, \mathbf{a}_{2}-x_{4} \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{y}} & \left(24e\right) & \text{C} \\ \mathbf{B}_{9} & = & x_{4} \, \mathbf{a}_{1} + x_{4} \, \mathbf{a}_{2}-x_{4} \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{z}} & \left(24e\right) & \text{C} \\ \mathbf{B}_{10} & = & -x_{4} \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2} + x_{4} \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{z}} & \left(24e\right) & \text{C} \\ \mathbf{B}_{11} & = & -x_{5} \, \mathbf{a}_{1} + x_{5} \, \mathbf{a}_{2} + x_{5} \, \mathbf{a}_{3} & = & x_{5}a \, \mathbf{\hat{x}} & \left(24e\right) & \text{N} \\ \mathbf{B}_{12} & = & x_{5} \, \mathbf{a}_{1}-x_{5} \, \mathbf{a}_{2}-x_{5} \, \mathbf{a}_{3} & = & -x_{5}a \, \mathbf{\hat{x}} & \left(24e\right) & \text{N} \\ \mathbf{B}_{13} & = & x_{5} \, \mathbf{a}_{1}-x_{5} \, \mathbf{a}_{2} + x_{5} \, \mathbf{a}_{3} & = & x_{5}a \, \mathbf{\hat{y}} & \left(24e\right) & \text{N} \\ \mathbf{B}_{14} & = & -x_{5} \, \mathbf{a}_{1} + x_{5} \, \mathbf{a}_{2}-x_{5} \, \mathbf{a}_{3} & = & -x_{5}a \, \mathbf{\hat{y}} & \left(24e\right) & \text{N} \\ \mathbf{B}_{15} & = & x_{5} \, \mathbf{a}_{1} + x_{5} \, \mathbf{a}_{2}-x_{5} \, \mathbf{a}_{3} & = & x_{5}a \, \mathbf{\hat{z}} & \left(24e\right) & \text{N} \\ \mathbf{B}_{16} & = & -x_{5} \, \mathbf{a}_{1}-x_{5} \, \mathbf{a}_{2} + x_{5} \, \mathbf{a}_{3} & = & -x_{5}a \, \mathbf{\hat{z}} & \left(24e\right) & \text{N} \\ \mathbf{B}_{17} & = & x_{6} \, \mathbf{a}_{1} + x_{6} \, \mathbf{a}_{2} + x_{6} \, \mathbf{a}_{3} & = & x_{6}a \, \mathbf{\hat{x}} + x_{6}a \, \mathbf{\hat{y}} + x_{6}a \, \mathbf{\hat{z}} & \left(32f\right) & \text{Cu II} \\ \mathbf{B}_{18} & = & x_{6} \, \mathbf{a}_{1} + x_{6} \, \mathbf{a}_{2}-3x_{6} \, \mathbf{a}_{3} & = & -x_{6}a \, \mathbf{\hat{x}}-x_{6}a \, \mathbf{\hat{y}} + x_{6}a \, \mathbf{\hat{z}} & \left(32f\right) & \text{Cu II} \\ \mathbf{B}_{19} & = & x_{6} \, \mathbf{a}_{1}-3x_{6} \, \mathbf{a}_{2} + x_{6} \, \mathbf{a}_{3} & = & -x_{6}a \, \mathbf{\hat{x}} + x_{6}a \, \mathbf{\hat{y}}-x_{6}a \, \mathbf{\hat{z}} & \left(32f\right) & \text{Cu II} \\ \mathbf{B}_{20} & = & -3x_{6} \, \mathbf{a}_{1} + x_{6} \, \mathbf{a}_{2} + x_{6} \, \mathbf{a}_{3} & = & x_{6}a \, \mathbf{\hat{x}}-x_{6}a \, \mathbf{\hat{y}}-x_{6}a \, \mathbf{\hat{z}} & \left(32f\right) & \text{Cu II} \\ \mathbf{B}_{21} & = & -x_{6} \, \mathbf{a}_{1}-x_{6} \, \mathbf{a}_{2} + 3x_{6} \, \mathbf{a}_{3} & = & x_{6}a \, \mathbf{\hat{x}} + x_{6}a \, \mathbf{\hat{y}}-x_{6}a \, \mathbf{\hat{z}} & \left(32f\right) & \text{Cu II} \\ \mathbf{B}_{22} & = & -x_{6} \, \mathbf{a}_{1}-x_{6} \, \mathbf{a}_{2}-x_{6} \, \mathbf{a}_{3} & = & -x_{6}a \, \mathbf{\hat{x}}-x_{6}a \, \mathbf{\hat{y}}-x_{6}a \, \mathbf{\hat{z}} & \left(32f\right) & \text{Cu II} \\ \mathbf{B}_{23} & = & -x_{6} \, \mathbf{a}_{1} + 3x_{6} \, \mathbf{a}_{2}-x_{6} \, \mathbf{a}_{3} & = & x_{6}a \, \mathbf{\hat{x}}-x_{6}a \, \mathbf{\hat{y}} + x_{6}a \, \mathbf{\hat{z}} & \left(32f\right) & \text{Cu II} \\ \mathbf{B}_{24} & = & 3x_{6} \, \mathbf{a}_{1}-x_{6} \, \mathbf{a}_{2}-x_{6} \, \mathbf{a}_{3} & = & -x_{6}a \, \mathbf{\hat{x}} + x_{6}a \, \mathbf{\hat{y}} + x_{6}a \, \mathbf{\hat{z}} & \left(32f\right) & \text{Cu II} \\ \end{array} \]